ethyl 4-<1-<(4-chlorophenyl)methyl>-5-fluorobenzimidazol-2-yl>mercaptobutanoate | 136122-57-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: ethyl 4-<1-<(4-chlorophenyl)methyl>-5-fluorobenzimidazol-2-yl>mercaptobutanoate
• 英文别名: Ethyl 4-[1-(4-chlorobenzyl)-5-fluorobenzimidazol-2-yl]mercaptobutanoate；ethyl 4-[1-[(4-chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]sulfanylbutanoate
• CAS: 136122-57-1
• 化学式: C₂₀H₂₀ClFN₂O₂S
• 分子量: 406.908
• InChiKey: QMULIYXYSUVTTJ-UHFFFAOYSA-N

物化性质

• 沸点：
  560.7±60.0 °C(Predicted)
• 密度：
  1.29±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  27
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  69.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  ethyl 4-<1-<(4-chlorophenyl)methyl>-5-fluorobenzimidazol-2-yl>mercaptobutanoate 在 盐酸 、 溶剂黄146 作用下， 以 水 为溶剂， 反应 4.0h， 生成 4-[1-[(4-Chlorophenyl)methyl]-5-fluorobenzimidazol-2-yl]sulfanylbutanoic acid
  参考文献：
  名称：

  Nicolai, Eric; Goyard, Joel; Benchetrit, Thierry, Journal of Medicinal Chemistry, 1993, vol. 36, # 9, p. 1176 - 1187

  摘要：

  DOI：
• 作为产物：
  描述：

  2,5-二氟硝基苯 在 镍 氢气 、 potassium carbonate 作用下， 以 四氢呋喃 、 乙醇 、 丙酮 为溶剂， 反应 25.0h， 生成 ethyl 4-<1-<(4-chlorophenyl)methyl>-5-fluorobenzimidazol-2-yl>mercaptobutanoate
  参考文献：
  名称：

  Nicolai, Eric; Goyard, Joel; Benchetrit, Thierry, Journal of Medicinal Chemistry, 1993, vol. 36, # 9, p. 1176 - 1187

  摘要：

  DOI：

文献信息

• Noval benzimidazole and azabenzimiazole derivatives which are
  申请人：Laboratoires UPSA

  公开号：US05021443A1

  公开（公告）日：1991-06-04

  The present invention relates to the derivatives of the formula ##STR1## in which: A is an aromatic ring or a nitrogen heterocycle; X.sub.1, X.sub.2, X.sub.3 and X.sub.4 are independently a hydrogen atom, a halogen atom, a lower alkyl radical, an alkoxy radical, an alkylthio radical, a sulfone group, a sulfoxide group, a trifluoromethyl group, a nitro group, a hydroxyl group, a methylene alcohol radical or a group COOR', in which R' is a hydrogen or a lower alkyl; X.sub.3 and X.sub.4 can also form a naphthalene with the phenyl; B is CR.sub.5 R.sub.6, R.sub.5 and R.sub.6 being a hydrogen atom or a lower alkyl, or the sulfur atom; R.sub.1, R.sub.2, R.sub.3 and R.sub.4 are independently a hydrogen atom or a lower alkyl radical; CR.sub.1 R.sub.2 or CR.sub.3 R.sub.4 can form with B, when the latter is CR.sub.5 R.sub.6, a cycloalkyl or a cycloalkene having 3 to 7 carbon atoms; R.sub.1 R.sub.2 and R.sub.3 R.sub.4 can also form a ring having 3 to 6 carbon atoms; n is an integer from 1 to 4 and can be 0 if R.sub.1 and R.sub.2 are other than hydrogen; and D is a chemical group which can be: COOR.sub.7, R.sub.7 being the hydrogen atom or a lower alkyl, CONH--R.sub.8, R.sub.8 being the hydrogen atom or a lower alkyl, CN, ##STR2## R.sub.9 being the hydrogen atom or a lower alkyl, or NHSO.sub.2 CF.sub.3, and to their addition salts.

  本发明涉及公式##STR1##的衍生物，其中：A是芳香环或氮杂环；X.sub.1、X.sub.2、X.sub.3和X.sub.4分别是氢原子、卤素原子、低碳基基团、烷氧基团、烷硫基团、磺酰基、亚磺酰基、三氟甲基基团、硝基、羟基、甲基醇基团或COOR'基团，其中R'是氢或低碳基；X.sub.3和X.sub.4还可以与苯环形成萘环；B是CR.sub.5R.sub.6，R.sub.5和R.sub.6是氢原子或低碳基团，或硫原子；R.sub.1、R.sub.2、R.sub.3和R.sub.4分别是氢原子或低碳基基团；当B是CR.sub.5R.sub.6时，CR.sub.1R.sub.2或CR.sub.3R.sub.4可以与B形成有3到7个碳原子的环烷基或环烯基；R.sub.1R.sub.2和R.sub.3R.sub.4还可以形成有3到6个碳原子的环；n是1到4的整数，如果R.sub.1和R.sub.2不是氢，则可以为0；D是一种化学基团，可以是：COOR.sub.7，其中R.sub.7是氢原子或低碳基团，CONH--R.sub.8，其中R.sub.8是氢原子或低碳基团，CN，##STR2##其中R.sub.9是氢原子或低碳基团，或NHSO.sub.2CF.sub.3，以及其加合盐。
• Azabenzimidazole derivatives which are thromboxane receptor antagonists
  申请人：Laboratoires UPSA

  公开号：US05124336A1

  公开（公告）日：1992-06-23

  The present invention relates to the derivatives of the formula ##STR1## in which: A is an aromatic ring or a nitrogen heterocycle; X.sub.1, X.sub.2, X.sub.3 and X.sub.4 are independently a hydrogen atom, a halogen atom, a lower alkyl radical, a C.sub.3 -C.sub.7 cycloalkyl radical, an alkoxy radical, an alkylthio radical, a sulfone group, SO.sub.2 -lower alkyl, a sulfoxide group, SO-lower alkyl, a trifluoromethyl group, a nitro group, a hydroxyl group, a methylene alcohol radical or a group COOR', in which R' is a hydrogen or a lower alkyl; X.sub.3 and X.sub.4 can also form a naphthalene with the phenyl; B is CR.sub.5 R.sub.6, R.sub.5 and R.sub.6 being a hydrogen atom, a lower alkyl or a C.sub.3 -C.sub.7 cycloalkyl radical, or the sulfur atom; R.sub.1, R.sub.2, R.sub.3 and R.sub.4 are independently a hydrogen atom, a lower alkyl radical or a C.sub.3 -C.sub.7 cycloalkyl radical; CR.sub.1 R.sub.2 or CR.sub.3 R.sub.4 can form with B, when the latter is CR.sub.5 R.sub.6, a cycloalkyl or a cycloalkene having 3 to 7 carbon atoms; R.sub.1 R.sub.2 and R.sub.3 R.sub.4 can also form a ring having 3 to 7 carbon atoms; n is an integer from 1 to 4 and can be 0 if R.sub.1 and R.sub.2 are other than hydrogen; and D is a chemical group which can be: COOR.sub.7, R.sub.7 being the hydrogen atom, a lower alky radical or a C.sub.3 -C.sub.7 cycloalkyl radical, CONH-R.sub.8, R.sub.8 being the hydrogen atom, a lower alkyl radical or a C.sub.3 -C.sub.7 cycloalkyl radical, or CN, and to their addition salts. The compounds are thromboxane antagonist receptors.

  本发明涉及公式##STR1##的衍生物，其中：A是芳香环或氮杂环；X.sub.1、X.sub.2、X.sub.3和X.sub.4独立地是氢原子、卤素原子、较低的烷基基团、C.sub.3-C.sub.7环烷基基团、烷氧基、烷基硫基、磺酰基、SO.sub.2-较低烷基、亚磺酰基、SO-较低烷基、三氟甲基基团、硝基、羟基、亚甲基醇基团或COOR'基团，其中R'是氢或较低的烷基；X.sub.3和X.sub.4还可以与苯环形成萘环；B是CR.sub.5R.sub.6，R.sub.5和R.sub.6是氢原子、较低的烷基或C.sub.3-C.sub.7环烷基基团，或硫原子；R.sub.1、R.sub.2、R.sub.3和R.sub.4独立地是氢原子、较低的烷基基团或C.sub.3-C.sub.7环烷基基团；当B为CR.sub.5R.sub.6时，CR.sub.1R.sub.2或CR.sub.3R.sub.4可以与B形成具有3到7个碳原子的环烷基或环烯烃基；R.sub.1R.sub.2和R.sub.3R.sub.4也可以形成具有3到7个碳原子的环；n是1到4的整数，如果R.sub.1和R.sub.2不是氢，则可以为0；D是一个化学基团，可以是：COOR.sub.7，其中R.sub.7是氢原子、较低的烷基或C.sub.3-C.sub.7环烷基基团，CONH-R.sub.8，其中R.sub.8是氢原子、较低的烷基或C.sub.3-C.sub.7环烷基基团，或CN，以及它们的加成盐。这些化合物是血栓素拮抗受体。
• JPH05155858A
  申请人：——

  公开号：JPH05155858A

  公开（公告）日：1993-06-22
• US5021443A
  申请人：——

  公开号：US5021443A

  公开（公告）日：1991-06-04
• US5124336A
  申请人：——

  公开号：US5124336A

  公开（公告）日：1992-06-23